（CrZr）AlC i-MAX 相的理论预测与合成。
Theoretical Prediction and Synthesis of (CrZr)AlC i-MAX Phase.
机构信息
Department of Materials Engineering , KU Leuven , Kasteelpark Arenberg 44 , B-3001 Leuven , Belgium.
Department of Physics, Chemistry, and Biology , Linköping University , SE-581 83 Linköping , Sweden.
出版信息
Inorg Chem. 2018 Jun 4;57(11):6237-6244. doi: 10.1021/acs.inorgchem.8b00021. Epub 2018 May 11.
Guided by predictive theory, a new compound with chemical composition (CrZr)AlC was synthesized by hot pressing of Cr, ZrH, Al, and C mixtures at 1300 °C. The crystal structure is monoclinic of space group C2/ c and displays in-plane chemical order in the metal layers, a so-called i-MAX phase. Quantitative chemical composition analyses confirmed that the primary phase had a (CrZr)AlC stoichiometry, with secondary CrAlC, AlZrC, and ZrC phases and a small amount of Al-Cr intermetallics. A theoretical evaluation of the (CrZr)AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (CrHf)AlC, of the same structure, was predicted to be stable.
在预测理论的指导下，通过在 1300°C 下对 Cr、ZrH、Al 和 C 混合物进行热压，合成了具有化学成分 (CrZr)AlC 的新化合物。晶体结构为单斜晶系，空间群为 C2/ c，在金属层中呈现面内化学有序，即所谓的 i-MAX 相。定量化学成分分析证实，主要相具有 (CrZr)AlC 的化学计量比，同时存在次要相 CrAlC、AlZrC 和 ZrC 以及少量的 Al-Cr 金属间化合物。对 (CrZr)AlC 磁结构进行了理论评估，表明其基态为反铁磁态。同样具有相同结构的 (CrHf)AlC 也被预测为稳定相。
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